Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.301 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.029 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density2.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaCoPO4 + Li2CO3 |
Band Gap2.940 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinP21 [4] |
HallP 2yb |
Point Group2 |
Crystal Systemmonoclinic |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 313.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 166.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 125.5 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 251.0 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 67.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 200.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 173.3 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 125.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 313.8 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 216.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 228.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 233.6 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 346.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 200.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 251.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 188.3 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 66.7 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 160.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 218.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 100.1 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 280.8 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 233.6 |
BN (mp-984) | <0 0 1> | <1 0 0> | 280.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 233.6 |
BN (mp-984) | <1 0 1> | <0 1 1> | 164.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 216.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 200.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 166.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 224.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 -1> | 228.8 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 133.5 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 216.6 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 216.6 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 280.8 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 216.6 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 333.7 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 168.5 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 166.8 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 303.3 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 100.1 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 233.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 125.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 233.6 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 216.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 300.3 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 228.8 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 241.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 328.1 |
GaAs (mp-2534) | <1 1 1> | <1 1 -1> | 228.8 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 173.3 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca3ReN4 (mp-1030245) | 0.7389 | 0.000 | 3 |
Li3Si2Bi3O10 (mp-757200) | 0.6756 | 0.053 | 4 |
Na3Ca(BO2)5 (mp-542719) | 0.6903 | 0.000 | 4 |
Na3Ca(BO2)5 (mp-614628) | 0.7133 | 0.002 | 4 |
Li3Ni(BO2)5 (mp-771081) | 0.7127 | 0.092 | 4 |
NaLiCO3 (mp-556783) | 0.7030 | 0.000 | 4 |
Li3CoSiCO7 (mp-771415) | 0.3055 | 0.105 | 5 |
Li3MnPCO7 (mp-767316) | 0.3245 | 0.249 | 5 |
Li3MgPCO7 (mp-768190) | 0.3177 | 0.045 | 5 |
Li3CoPCO7 (mp-767912) | 0.3332 | 0.173 | 5 |
Li3FePCO7 (mp-767888) | 0.3170 | 0.162 | 5 |
NaLi2NiPCO7 (mp-764261) | 0.1646 | 0.025 | 6 |
NaLi5Fe2P2(CO7)2 (mp-773409) | 0.2424 | 0.164 | 6 |
NaLi5Fe2P2(CO7)2 (mp-773735) | 0.2450 | 0.154 | 6 |
NaLi5Fe2P2(CO7)2 (mp-772602) | 0.2599 | 0.153 | 6 |
NaLi5Fe2P2(CO7)2 (mp-773436) | 0.2214 | 0.154 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Na_pv Li_sv Co P C O |
Final Energy/Atom-6.5112 eV |
Corrected Energy-365.7415 eV
-365.7415 eV = -338.5814 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 7.4960 eV (MP Advanced Correction)
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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)